PC-Compounds ::= { { id { id cid 70680663 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, element { s, s, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 20, 20, 20, 21, 22, 23, 24, 24, 24, 26 }, aid2 { 3, 4, 6, 11, 25, 26, 19, 9, 10, 19, 25, 50, 23, 25, 17, 27, 28, 18, 29, 30, 14, 15, 13, 19, 20, 31, 24, 32, 33, 21, 34, 22, 35, 21, 22, 23, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 26, 47, 48, 49, 51 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 12, above 13, top 19, bottom 20, below 31, parity any, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 3, 10, 0 }, { 25, 10, -1 }, { 4, 10, 0 }, { 2, 10, 0 }, { 26865, 10, -4 }, { 3, 10, 0 }, { 40878, 10, -4 }, { 3809, 10, -3 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3, 10, 0 }, { 42688, 10, -4 }, { 38621, 10, -4 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3681, 10, -3 }, { 52634, 10, -4 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 44499, 10, -4 }, { 35, 10, -1 }, { 2191, 10, -3 }, { 40781, 10, -4 }, { 44766, 10, -4 }, { 15234, 10, -4 }, { 19219, 10, -4 }, { 4521, 10, -3 }, { 33481, 10, -4 }, { 34314, 10, -4 }, { 1597, 10, -3 }, { 4403, 10, -3 }, { 4486, 10, -3 }, { 3866, 10, -3 }, { 3246, 10, -3 }, { 2754, 10, -3 }, { 2134, 10, -3 }, { 1514, 10, -3 }, { 53282, 10, -4 }, { 588, 10, -2 }, { 51986, 10, -4 }, { 1597, 10, -3 }, { 4403, 10, -3 }, { 39483, 10, -4 }, { 48143, 10, -4 }, { 49515, 10, -4 }, { 47044, 10, -4 }, { 16013, 10, -4 } }, y { { 36465, 10, -4 }, { -18924, 10, -4 }, { 36465, 10, -4 }, { 36465, 10, -4 }, { -37194, 10, -4 }, { 46465, 10, -4 }, { -27014, 10, -4 }, { -9413, 10, -4 }, { 51465, 10, -4 }, { 51465, 10, -4 }, { 26465, 10, -4 }, { -44239, 10, -4 }, { -53375, 10, -4 }, { 21465, 10, -4 }, { 21465, 10, -4 }, { 6465, 10, -4 }, { 61465, 10, -4 }, { 61465, 10, -4 }, { -36149, 10, -4 }, { -43194, 10, -4 }, { 11465, 10, -4 }, { 11465, 10, -4 }, { -3535, 10, -4 }, { -61465, 10, -4 }, { -18924, 10, -4 }, { -9413, 10, -4 }, { 45639, 10, -4 }, { 52542, 10, -4 }, { 52542, 10, -4 }, { 45639, 10, -4 }, { -38575, 10, -4 }, { -49908, 10, -4 }, { -57835, 10, -4 }, { 24565, 10, -4 }, { 24565, 10, -4 }, { 61465, 10, -4 }, { 67665, 10, -4 }, { 61465, 10, -4 }, { 61465, 10, -4 }, { 67665, 10, -4 }, { 61465, 10, -4 }, { -4936, 10, -3 }, { -42546, 10, -4 }, { -37028, 10, -4 }, { 8365, 10, -4 }, { 8365, 10, -4 }, { -65109, 10, -4 }, { -66481, 10, -4 }, { -57821, 10, -4 }, { -26366, 10, -4 }, { -7497, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 8, 8, 11, 11, 12, 14, 15, 16, 16, 23 }, aid2 { 25, 26, 23, 25, 14, 15, 20, 21, 22, 21, 22, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 553, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07B30006000000000000000000000000001600000003000 0000000000000001C000001E04104000000D08C5DE04B39192C8100AAC0325727470C2F0B9610A 3909883D3824988820B2A099118420086891028888271080800E10000000000000002000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[4-[4-(diethylsulfamoyl)phenyl]thiazol-2-yl]-2-methyl-bu tanamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[4-[4-(diethylsulfamoyl)phenyl]-2-thiazolyl]-2-methylbut anamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[4-[4-(diethylsulfamoyl)phenyl]-1,3-thiazol-2-yl] -2-methylbutanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[4-[4-(diethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-2-meth ylbutanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[4-[4-(diethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-2-meth yl-butanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[4-[4-(diethylsulfamoyl)phenyl]thiazol-2-yl]-2-methyl-bu tyramide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H25N3O3S2/c1-5-13(4)17(22)20-18-19-16(12-25-18 )14-8-10-15(11-9-14)26(23,24)21(6-2)7-3/h8-13H,5-7H2,1-4H3,(H,19,20,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IXMQVFSSASHOGM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 34, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "395.13373402" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H25N3O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "395.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C)C(=O)NC1=NC(=CS1)C2=CC=C(C=C2)S(=O)(=O)N(CC)CC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C)C(=O)NC1=NC(=CS1)C2=CC=C(C=C2)S(=O)(=O)N(CC)CC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 116, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "395.13373402" } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }